Understanding of Structural and Surface Tension Properties of Asphalt Model Using Molecular Dynamics Simulation

Abstract

The objective of this study is to characterize the molecular structural and surface tension properties of asphalt model using molecular dynamics (MD) simulation. The previously proposed 12-component asphalt model (AAA-1) was used in the MD simulation to evaluate the surface tension and structural properties in the molecular level of asphalt at different temperatures. The calculated densities from the asphalt models were in good agreement with the reference data. The asphalt model was validated with this comparison. The surface tension was predicted from the MD models and compared with the with the pendant drop test methods. The results showed the reasonable comparison. The molecular structural properties of asphalt model mainly on the radial distribution function (RDF) was also investigated. The first peaks and the highest peaks between groups of molecules identified the most contributed atom pairs in the asphalt group models which have general agreement with references. Based on these, the proposed MD simulations provide insights to understand the molecular structural and surface tension properties of asphalt at different temperatures.